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1-Phenyl-2-(Phenylsulfonyl)Ethanone
CAS: 3406-03-9 | C14H12O3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3406-03-9
Molecular Formula:
C14H12O3S
Molecular Mass:
260.31 g/mol
Names and Synonyms:
1-Phenyl-2-(Phenylsulfonyl)Ethanone
Ethanone, 1-phenyl-2-(phenylsulfonyl)-
Acetophenone, 2-(phenylsulfonyl)-
1-Phenyl-2-(phenylsulfonyl)ethanone
Phenacyl phenyl sulfone
ω-(Phenylsulfonyl)acetophenone
α-(Phenylsulfonyl)acetophenone
Benzoyl(phenylsulfonyl)methane
Phenyl phenacyl sulfone
2-(Phenylsulfonyl)acetophenone
Phenylacyl phenyl sulfone
1-Phenyl-2-phenylsulfonylethanone
Benzoylmethyl phenyl sulfone
NSC 2698
NSC 63073
NSC 633013
1-Phenyl-2-(phenylsulfonyl)ethan-1-one
2-(Benzenesulfonyl)-1-phenylethan-1-one
2-(Benzenesulfonyl)-1-phenylethanone
Identifiers:
SMILES:
O=C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2
Key Properties
Melting Point
96 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.31 g/mol | CAS Common Chemistry |
| 260.314 g/mol | RDKit | |
| 260.050715244 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CS(=O)(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DREVPGKOIZVPQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Phenyl-2-(phenylsulfonyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 2.3432000000000004 | RDKit |
| Molar Refractivity | 69.26730000000003 | RDKit |
